(9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C22H18ClFN4OS — CID 1405902

IUPAC(9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1[C@H](c1cccc(F)c1)n1nc(SCc3ccccc3Cl)nc1N2
InChIInChI=1S/C22H18ClFN4OS/c23-16-8-2-1-5-14(16)12-30-22-26-21-25-17-9-4-10-18(29)19(17)20(28(21)27-22)13-6-3-7-15(24)11-13/h1-3,5-8,11,20H,4,9-10,12H2,(H,25,26,27)/t20-/m0/s1
InChIKeyPLNBLLCZNYBXKP-FQEVSTJZSA-N
MW440.93 g/mol
LogP5.38
Rot. Bonds4

About (9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 1405902) has the molecular formula C22H18ClFN4OS and a molecular weight of 440.93 g/mol. Its IUPAC name is (9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID1405902
Molecular FormulaC22H18ClFN4OS
Molecular Weight440.93 g/mol
Exact Mass440.09
IUPAC Name(9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1[C@H](c1cccc(F)c1)n1nc(SCc3ccccc3Cl)nc1N2
InChIInChI=1S/C22H18ClFN4OS/c23-16-8-2-1-5-14(16)12-30-22-26-21-25-17-9-4-10-18(29)19(17)20(28(21)27-22)13-6-3-7-15(24)11-13/h1-3,5-8,11,20H,4,9-10,12H2,(H,25,26,27)/t20-/m0/s1
InChIKeyPLNBLLCZNYBXKP-FQEVSTJZSA-N
XLogP5.38
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.93
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(9S)-9-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136730818
(9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1405853
2-[(2-chlorophenyl)methylsulfanyl]-9-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4898430
2-[(2-chlorophenyl)methylsulfanyl]-9-(2,6-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135662977
(9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1405705
2-[(2-chlorophenyl)methylsulfanyl]-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135663170
(9R)-9-(3-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136761623
(9R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-9-(4-chlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136878386
(9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1406076
(9R)-9-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136718179
2-benzylsulfanyl-9-(3,5-difluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4886727
(9S)-9-(3-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136761687

Frequently Asked Questions

What is the IUPAC name of (9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 1405902) is (9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1[C@H](c1cccc(F)c1)n1nc(SCc3ccccc3Cl)nc1N2.
What is the InChIKey of (9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is PLNBLLCZNYBXKP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18ClFN4OS/c23-16-8-2-1-5-14(16)12-30-22-26-21-25-17-9-4-10-18(29)19(17)20(28(21)27-22)13-6-3-7-15(24)11-13/h1-3,5-8,11,20H,4,9-10,12H2,(H,25,26,27)/t20-/m0/s1.
What are the key properties of (9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 440.93 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-2-[(2-chlorophenyl)methylsulfanyl]-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 1405902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).